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Calculated Electron Affininty for CSe (Carbon monoselenide)

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Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
composite G2 0.327
G3B3 0.390
G4 0.405
CBS-Q 0.434

Electron Affinities in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -3.997 0.119 -0.189 0.339 -0.149 -0.149 0.341 0.192 0.192 -0.110   0.315 -0.011 0.257 0.339 0.442 0.425 0.415 0.424
density functional LSDA -4.034 6.639 0.097 0.398 0.202 0.202 0.936 0.646 0.646       0.374 0.763   1.019      
BLYP -4.552 -0.479 -0.525 -0.201 -0.406 -0.406 0.400 0.051 0.051 -0.340     -0.241 0.173          
B1B95 -4.504   -0.193 0.221 -0.080 -0.080 0.549 0.247 0.247 -0.030     0.027 0.331   0.573 0.561    
B3LYP -4.126 -0.091 -0.187 0.168   -0.094 0.596 0.325 0.325 -0.035   0.510 0.067 0.429 0.534 0.681 0.672 0.669  
B3LYPultrafine         -0.094                       0.673    
B3PW91 -4.031 0.053 -0.060 0.274 0.004 0.004 0.589 0.371 0.371 0.062     0.165 0.462          
mPW1PW91 -3.992 0.088 -0.040 0.304 0.020 0.020 0.602 0.377 0.377 0.076     0.179 0.468          
M06-2X     -0.134   -0.114           0.564                
PBEPBE -4.414 -0.262 -0.328 -0.023 -0.235 -0.235 0.489 0.171 0.171 -0.169     -0.071 0.286          
PBE1PBE         -0.021                            
HSEh1PBE   0.031     -0.028   0.576             0.440          
TPSSh         -0.037   0.544     0.019       0.417          
wB97X-D     -0.097   -0.050   0.543   0.307     0.478 -58.567 0.392     0.594    
B97D3   -0.272     -0.251   0.440   0.170   0.517 0.356   0.276     0.524   0.625
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.754 -1.182   -0.887 -0.831 -0.831 -0.191 -0.434 -0.434 -0.585   -0.315 -0.677 -0.186   0.027 0.107    
MP2=FULL   -1.186 -1.022 -0.899 -0.838 -0.838 -0.197 -0.441 -0.441 -0.616     -0.680            
MP3=FULL         -0.520   0.093                        
MP4   -1.450     -0.967                            
B2PLYP         -0.416                 0.146          
Configuration interaction CID   -0.660 -0.630 -0.375 -0.485     -0.091                      
CISD   -0.695 -0.652 -0.413 -0.508     -0.112                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.870 -0.761 -0.578 -0.593 -0.593 0.059 -0.177 -0.177 -0.289     -0.430 0.118          
QCISD(T)         -0.704               -0.542 0.027   0.242 0.354    
Coupled Cluster CCD   -0.784 -0.721 -0.488 -0.553 -0.553 0.058 -0.145 -0.145 -0.281     -0.401 0.120   0.288 0.382    
CCSD         -0.554                            
CCSD(T)                         -0.537 0.030   0.241 0.354    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.748   0.756   0.603 0.726     0.302
density functional B3LYP 0.760   0.775   0.549 0.704     0.507
PBEPBE                 0.367
Moller Plesset perturbation MP2 -0.411   -0.403   -0.615 -0.445     -0.094
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.